Identification
- Generic Name
- Flurbiprofen Methyl Ester
- DrugBank Accession Number
- DB03753
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Flurbiprofen Methyl Ester (DB03753)
- Weight
- Average: 258.2875
Monoisotopic: 258.105607929 - Chemical Formula
- C16H15FO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProstaglandin G/H synthase 1 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Monocyclic monoterpenoids / Aromatic monoterpenoids / Fluorobenzenes / Aryl fluorides / Methyl esters / Monocarboxylic acids and derivatives / Organofluorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Aromatic monoterpenoid / Aryl fluoride / Aryl halide / Biphenyl / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fluorobenzene / Halobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CPJBKHZROFMSQM-NSHDSACASA-N
- InChI
- InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
- IUPAC Name
- methyl (2S)-2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate
- SMILES
- COC(=O)[C@@H](C)C1=CC=C(C(F)=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446134
- PubChem Substance
- 46509045
- ChemSpider
- 393569
- ZINC
- ZINC000003581273
- PDBe Ligand
- FL2
- PDB Entries
- 1ht5
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00471 mg/mL ALOGPS logP 4.24 ALOGPS logP 4.09 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 72.06 m3·mol-1 Chemaxon Polarizability 27.48 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.987 Caco-2 permeable + 0.8548 P-glycoprotein substrate Non-substrate 0.7494 P-glycoprotein inhibitor I Non-inhibitor 0.7774 P-glycoprotein inhibitor II Non-inhibitor 0.8757 Renal organic cation transporter Non-inhibitor 0.8841 CYP450 2C9 substrate Non-substrate 0.8103 CYP450 2D6 substrate Non-substrate 0.9015 CYP450 3A4 substrate Non-substrate 0.6096 CYP450 1A2 substrate Inhibitor 0.8953 CYP450 2C9 inhibitor Inhibitor 0.615 CYP450 2D6 inhibitor Non-inhibitor 0.9517 CYP450 2C19 inhibitor Non-inhibitor 0.5706 CYP450 3A4 inhibitor Non-inhibitor 0.98 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5508 Ames test Non AMES toxic 0.8629 Carcinogenicity Non-carcinogens 0.5598 Biodegradation Not ready biodegradable 0.984 Rat acute toxicity 2.9216 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9866 hERG inhibition (predictor II) Non-inhibitor 0.8793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Prostaglandin-endoperoxide synthase activity
- Specific Function
- Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
- Gene Name
- PTGS1
- Uniprot ID
- P23219
- Uniprot Name
- Prostaglandin G/H synthase 1
- Molecular Weight
- 68685.82 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52